4-hydroxy-1-(2'-carboxy-4'-sulphophenyl)-3-[N-(2'-oxobenzimidazol-5'-yl)carboxamide]pyrazole | 776325-75-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-hydroxy-1-(2'-carboxy-4'-sulphophenyl)-3-[N-(2'-oxobenzimidazol-5'-yl)carboxamide]pyrazole
• CAS: 776325-75-8
• 化学式: C₁₈H₁₃N₅O₈S
• 分子量: 459.396
• InChiKey: INAFBHGHMQYACS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.94
• 重原子数：
  32.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  207.47
• 氢给体数：
  6.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  对氨基苯磺酸 、 4-hydroxy-1-(2'-carboxy-4'-sulphophenyl)-3-[N-(2'-oxobenzimidazol-5'-yl)carboxamide]pyrazole 在 盐酸 、 sodium hydroxide 、 sodium nitrite 、 sodium carbonate 作用下， 反应 3.0h， 以72%的产率得到5-(4'-sulphophenyl)azo-1-(2'-carboxy-4'-sulphophenyl)-4-hydroxy-3-[N-(2'-oxobenzimidazol-5'-yl)carboxamide]pyrazole
  参考文献：
  名称：

  NOVEL SULPHOARYLAZO 4-PYRAZOLONE-BASED TARTRAZINE DYE ANALOGUES

  摘要：

  In a multistep synthesis, a novel series of 4-pyrazolone-based tartrazine dye analogues were prepared benzimidazol-5-yl acetoacetamide derivative 1. Chemical structure of the hitherto prepared dyestuffs were confirmed on. the basis of correct elemental analysis as well as spectral data. The degree of exhaustion of the hitherto synthesized 3-[2-(oxoimidazo-5-yl) carboxamido] tartrazine dye analogues was determined and found to be in the range of 92.6-97.8%. The latter high ratios might be ascribed to the presence of the cyclic amide function in structure of these dyestuffs.

  DOI：

  10.1080/10426500490459858
• 作为产物：
  描述：

  4-bromo-3-oxo-N-(2'-oxobenzimidazol-5'-yl)butyramide 在 盐酸 、 sodium acetate 、 sodium carbonate 、 sodium nitrite 作用下， 以 丙醇 为溶剂， 反应 3.42h， 生成 4-hydroxy-1-(2'-carboxy-4'-sulphophenyl)-3-[N-(2'-oxobenzimidazol-5'-yl)carboxamide]pyrazole
  参考文献：
  名称：

  NOVEL SULPHOARYLAZO 4-PYRAZOLONE-BASED TARTRAZINE DYE ANALOGUES

  摘要：

  In a multistep synthesis, a novel series of 4-pyrazolone-based tartrazine dye analogues were prepared benzimidazol-5-yl acetoacetamide derivative 1. Chemical structure of the hitherto prepared dyestuffs were confirmed on. the basis of correct elemental analysis as well as spectral data. The degree of exhaustion of the hitherto synthesized 3-[2-(oxoimidazo-5-yl) carboxamido] tartrazine dye analogues was determined and found to be in the range of 92.6-97.8%. The latter high ratios might be ascribed to the presence of the cyclic amide function in structure of these dyestuffs.

  DOI：

  10.1080/10426500490459858